methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate

C46H56N6O6 — CID 155266011

About methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate

methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate (PubChem CID 155266011) has the molecular formula C46H56N6O6 and a molecular weight of 788.99 g/mol. Its IUPAC name is methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 155266011
• Molecular Formula: C46H56N6O6
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.43
• IUPAC Name: methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(c2nc(C3(CN[C@H]4C[C@@H]4c4ccc(COC(=O)C5CCC(c6nc(C7(CN[C@@H]8C[C@H]8c8ccccc8)CC7)no6)CC5)cc4)CC3)no2)CC1
• InChI: InChI=1S/C46H56N6O6/c1-55-41(53)33-15-11-31(12-16-33)39-49-44(51-57-39)46(21-22-46)27-48-38-24-36(38)30-9-7-28(8-10-30)25-56-42(54)34-17-13-32(14-18-34)40-50-43(52-58-40)45(19-20-45)26-47-37-23-35(37)29-5-3-2-4-6-29/h2-10,31-38,47-48H,11-27H2,1H3/t31?,32?,33?,34?,35-,36+,37+,38-/m0/s1
• InChIKey: GBHNYIMOEFVART-DADSRENDSA-N
• XLogP: 7.27
• TPSA: 154.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate (CID 155266011) is methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(C3(CN[C@H]4C[C@@H]4c4ccc(COC(=O)C5CCC(c6nc(C7(CN[C@@H]8C[C@H]8c8ccccc8)CC7)no6)CC5)cc4)CC3)no2)CC1.

What is the InChIKey of methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?

The InChIKey is GBHNYIMOEFVART-DADSRENDSA-N. The full InChI is InChI=1S/C46H56N6O6/c1-55-41(53)33-15-11-31(12-16-33)39-49-44(51-57-39)46(21-22-46)27-48-38-24-36(38)30-9-7-28(8-10-30)25-56-42(54)34-17-13-32(14-18-34)40-50-43(52-58-40)45(19-20-45)26-47-37-23-35(37)29-5-3-2-4-6-29/h2-10,31-38,47-48H,11-27H2,1H3/t31?,32?,33?,34?,35-,36+,37+,38-/m0/s1.

What are the key properties of methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?

methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate has a molecular weight of 788.99 g/mol, XLogP of 7.27, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155266011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).